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	hartrees
Energy at 0K	-229.946064
Energy at 298.15K
HF Energy	-229.946064
Nuclear repulsion energy	159.267527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3218	3193	0.01	206.17	0.12	0.22
2	A₁	3187	3162	2.89	39.47	0.24	0.39
3	A₁	1469	1458	14.74	28.83	0.25	0.40
4	A₁	1381	1370	4.08	14.20	0.45	0.62
5	A₁	1135	1126	0.05	25.61	0.30	0.46
6	A₁	1059	1050	4.45	10.00	0.20	0.34
7	A₁	986	978	36.71	2.20	0.17	0.30
8	A₁	856	850	15.13	0.30	0.73	0.85
9	A₂	835	828	0.00	1.40	0.75	0.86
10	A₂	680	675	0.00	2.70	0.75	0.86
11	A₂	594	589	0.00	0.06	0.75	0.86
12	B₁	790	784	2.38	0.94	0.75	0.86
13	B₁	725	719	72.00	0.72	0.75	0.86
14	B₁	602	597	11.75	2.28	0.75	0.86
15	B₂	3212	3187	3.18	20.34	0.75	0.86
16	B₂	3176	3152	3.39	105.10	0.75	0.86
17	B₂	1551	1539	0.23	0.07	0.75	0.86
18	B₂	1255	1246	0.03	1.03	0.75	0.86
19	B₂	1161	1152	16.16	2.03	0.75	0.86
20	B₂	1028	1020	0.46	4.40	0.75	0.86
21	B₂	862	856	0.31	3.38	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.175
C2	1.106	0.348
C3	-1.106	0.348
C4	0.721	-0.968
C5	-0.721	-0.968
H6	2.067	0.854
H7	-2.067	0.854
H8	1.380	-1.833
H9	-1.380	-1.833

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3810	1.3810	2.2616	2.2616	2.0920	2.0920	3.3099	3.3099
C2	1.3810		2.2129	1.3721	2.2528	1.0855	3.2135	2.1990	3.3082
C3	1.3810	2.2129		2.2528	1.3721	3.2135	1.0855	3.3082	2.1990
C4	2.2616	1.3721	2.2528		1.4427	2.2653	3.3311	1.0873	2.2726
C5	2.2616	2.2528	1.3721	1.4427		3.3311	2.2653	2.2726	1.0873
H6	2.0920	1.0855	3.2135	2.2653	3.3311		4.1343	2.7736	4.3710
H7	2.0920	3.2135	1.0855	3.3311	2.2653	4.1343		4.3710	2.7736
H8	3.3099	2.1990	3.3082	1.0873	2.2726	2.7736	4.3710		2.7604
H9	3.3099	3.3082	2.1990	2.2726	1.0873	4.3710	2.7736	2.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.461	O1	C2	H6	115.499
O1	C3	C5	110.461	O1	C3	H7	115.499
C2	O1	C3	106.481	C2	C4	C5	106.299
C2	C4	H8	126.405	C3	C5	C4	106.299
C3	C5	H9	126.405	C4	C2	H6	134.040
C4	C5	H9	127.296	C5	C3	H7	134.040
C5	C4	H8	127.296

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.373
2	C	0.129
3	C	0.129
4	C	-0.095
5	C	-0.095
6	H	0.086
7	H	0.086
8	H	0.067
9	H	0.067

<r²>	82.454
(<r²>)^1/2	9.080

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)